(1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one

C14H11ClF3N5O2S — CID 130419535

IUPAC(1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCNc1nc(Nc2sc([C@]34C[C@H]3COC4=O)nc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C14H11ClF3N5O2S/c1-19-8-6(14(16,17)18)3-20-12(22-8)23-9-7(15)21-10(26-9)13-2-5(13)4-25-11(13)24/h3,5H,2,4H2,1H3,(H2,19,20,22,23)/t5-,13-/m0/s1
InChIKeyFNFBFCMWNYEUMT-QSGQRGAGSA-N
MW405.79 g/mol
LogP3.21
Rot. Bonds4

About (1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one

(1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 130419535) has the molecular formula C14H11ClF3N5O2S and a molecular weight of 405.79 g/mol. Its IUPAC name is (1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID130419535
Molecular FormulaC14H11ClF3N5O2S
Molecular Weight405.79 g/mol
Exact Mass405.03
IUPAC Name(1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCNc1nc(Nc2sc([C@]34C[C@H]3COC4=O)nc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C14H11ClF3N5O2S/c1-19-8-6(14(16,17)18)3-20-12(22-8)23-9-7(15)21-10(26-9)13-2-5(13)4-25-11(13)24/h3,5H,2,4H2,1H3,(H2,19,20,22,23)/t5-,13-/m0/s1
InChIKeyFNFBFCMWNYEUMT-QSGQRGAGSA-N
XLogP3.21
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.79
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one with MolForge

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Related Compounds

1-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 162606335
4-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one
CID 145368536
(5S)-1-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 155760168
2-[4-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile
CID 130419521
2-N-[5-chloro-1-[1-(methylamino)cyclopropyl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 146292958
CID 145419848
CID 145419848
4-N-methyl-2-N-[3-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281709
(3R)-3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one
CID 130409011
2-[5-[[4-cyclopropyloxy-6-[5-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-4-oxo-3-oxabicyclo[3.1.0]hexan-1-yl]-5-methylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanenitrile
CID 145368514
5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(oxetan-3-yl)cyclohexa-1,3-diene-1-carboxamide
CID 142791709
N-ethyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 71584745
2-N-(4-dimethylphosphorylphenyl)-4-N-(1-tricyclo[3.3.1.03,7]nonanyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 143900131

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one (CID 130419535) is (1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one is CNc1nc(Nc2sc([C@]34C[C@H]3COC4=O)nc2Cl)ncc1C(F)(F)F.
What is the InChIKey of (1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is FNFBFCMWNYEUMT-QSGQRGAGSA-N. The full InChI is InChI=1S/C14H11ClF3N5O2S/c1-19-8-6(14(16,17)18)3-20-12(22-8)23-9-7(15)21-10(26-9)13-2-5(13)4-25-11(13)24/h3,5H,2,4H2,1H3,(H2,19,20,22,23)/t5-,13-/m0/s1.
What are the key properties of (1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one?
(1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 405.79 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 130419535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).